PC-Compounds ::= { { id { id cid 71205175 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 36, 36, 37, 37, 38, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52 }, aid2 { 15, 22, 18, 25, 17, 46, 22, 37, 25, 36, 38, 39, 27, 52, 26, 106, 30, 107, 32, 108, 34, 109, 35, 39, 28, 49, 50, 16, 17, 53, 18, 23, 54, 19, 24, 20, 55, 21, 56, 57, 39, 40, 58, 35, 41, 59, 26, 60, 61, 62, 63, 64, 65, 66, 29, 67, 28, 68, 29, 30, 42, 33, 69, 70, 71, 36, 72, 34, 35, 43, 73, 34, 38, 44, 37, 74, 75, 76, 47, 77, 48, 78, 45, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 51, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 17, bottom 16, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 23, bottom 18, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 19, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 20, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 18, top 40, bottom 39, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 19, top 41, bottom 35, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 26, bottom 4, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 2, top 29, bottom 5, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 22, bottom 28, below 68, parity any, type tetrahedral }, tetrahedral { center 27, above 7, top 29, bottom 30, below 42, parity any, type tetrahedral }, tetrahedral { center 28, above 14, top 26, bottom 33, below 69, parity any, type tetrahedral }, tetrahedral { center 30, above 9, top 27, bottom 36, below 72, parity any, type tetrahedral }, tetrahedral { center 31, above 34, top 43, bottom 35, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 10, top 34, bottom 38, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 11, top 32, bottom 31, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 5, top 30, bottom 47, below 77, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 4, top 48, bottom 33, below 78, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 6, top 32, bottom 45, below 79, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 36322, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 94282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 8321, 10, -3 }, { 7839, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3891, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 84282, 10, -4 }, { 63301, 10, -4 }, { 74886, 10, -4 }, { 97942, 10, -4 }, { 33733, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 85991, 10, -4 }, { 60841, 10, -4 }, { 45981, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 34526, 10, -4 }, { 34526, 10, -4 }, { 43294, 10, -4 }, { 75252, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 97942, 10, -4 }, { 68671, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 67976, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 78913, 10, -4 }, { 81182, 10, -4 }, { 89651, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 79965, 10, -4 }, { 7133, 10, -3 }, { 69807, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 39722, 10, -4 }, { 32128, 10, -4 }, { 27745, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 89199, 10, -4 }, { 83139, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 83913, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 } }, y { { -9472, 10, -4 }, { -9472, 10, -4 }, { 8117, 10, -4 }, { -9472, 10, -4 }, { -9472, 10, -4 }, { 20528, 10, -4 }, { -38132, 10, -4 }, { -29472, 10, -4 }, { -29472, 10, -4 }, { 45188, 10, -4 }, { 22868, 10, -4 }, { 35528, 10, -4 }, { 20528, 10, -4 }, { -39472, 10, -4 }, { 528, 10, -4 }, { 5528, 10, -4 }, { 5528, 10, -4 }, { 528, 10, -4 }, { 15528, 10, -4 }, { 5528, 10, -4 }, { 20528, 10, -4 }, { -14472, 10, -4 }, { 15528, 10, -4 }, { -1543, 10, -4 }, { -14472, 10, -4 }, { -24472, 10, -4 }, { -29472, 10, -4 }, { -29472, 10, -4 }, { -24472, 10, -4 }, { -24472, 10, -4 }, { 35528, 10, -4 }, { 35528, 10, -4 }, { -24472, 10, -4 }, { 30528, 10, -4 }, { 30528, 10, -4 }, { -14472, 10, -4 }, { -14472, 10, -4 }, { 30528, 10, -4 }, { 15528, 10, -4 }, { 528, 10, -4 }, { 10528, 10, -4 }, { -38132, 10, -4 }, { 45528, 10, -4 }, { 4372, 10, -3 }, { 35528, 10, -4 }, { 17776, 10, -4 }, { -9472, 10, -4 }, { -9472, 10, -4 }, { -44472, 10, -4 }, { -44472, 10, -4 }, { 30528, 10, -4 }, { -46792, 10, -4 }, { -2572, 10, -4 }, { 8628, 10, -4 }, { -2572, 10, -4 }, { 21354, 10, -4 }, { 14452, 10, -4 }, { 8628, 10, -4 }, { 20528, 10, -4 }, { -8272, 10, -4 }, { 15528, 10, -4 }, { 21728, 10, -4 }, { 15528, 10, -4 }, { 2841, 10, -4 }, { -5927, 10, -4 }, { -5927, 10, -4 }, { -17572, 10, -4 }, { -30672, 10, -4 }, { -32572, 10, -4 }, { -23395, 10, -4 }, { -30298, 10, -4 }, { -30672, 10, -4 }, { 38628, 10, -4 }, { -23395, 10, -4 }, { -30298, 10, -4 }, { 25779, 10, -4 }, { -8272, 10, -4 }, { -8272, 10, -4 }, { 27428, 10, -4 }, { -4841, 10, -4 }, { -2572, 10, -4 }, { 5898, 10, -4 }, { 10528, 10, -4 }, { 4328, 10, -4 }, { 10528, 10, -4 }, { -35032, 10, -4 }, { -43501, 10, -4 }, { -41232, 10, -4 }, { 45528, 10, -4 }, { 51728, 10, -4 }, { 45528, 10, -4 }, { 47276, 10, -4 }, { 48799, 10, -4 }, { 40164, 10, -4 }, { 40278, 10, -4 }, { 40278, 10, -4 }, { 19381, 10, -4 }, { 23764, 10, -4 }, { 16171, 10, -4 }, { -14841, 10, -4 }, { -6372, 10, -4 }, { -4102, 10, -4 }, { -4102, 10, -4 }, { -6372, 10, -4 }, { -14841, 10, -4 }, { -26372, 10, -4 }, { -26372, 10, -4 }, { 46792, 10, -4 }, { 26853, 10, -4 }, { -39102, 10, -4 }, { -47572, 10, -4 }, { -49841, 10, -4 }, { -49841, 10, -4 }, { -47572, 10, -4 }, { -39102, 10, -4 }, { 25159, 10, -4 }, { 27428, 10, -4 }, { 35898, 10, -4 }, { -43692, 10, -4 }, { -52162, 10, -4 }, { -49892, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wavy, wavy, wavy, wavy, wedge-down, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up }, aid1 { 15, 16, 17, 18, 20, 21, 22, 25, 26, 27, 28, 30, 31, 32, 34, 36, 37, 38 }, aid2 { 1, 23, 3, 2, 40, 41, 1, 2, 8, 42, 14, 9, 43, 10, 11, 47, 48, 45 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 119, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07E3C000000000000000000000000000000000000002448 00000000000000000000001E00000800000D7CF180070208030006000800809008000000000000 00000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6S)-4-(dimethyl amino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4- [(2R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3 ,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,6S)-4-(dimethy lamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-dihydroxy-4-[[(2R,6R)- 5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamet hyl-oxacyclotetradecane-2,10-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6S)-4-(di methylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2 R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7 ,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6S)-4-(dimethyl amino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,6R)-5-h ydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl- oxacyclotetradecane-2,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6S)-4-(dimethyl amino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-4-[(2R,6R)-4-metho xy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(ox idanyl)-1-oxacyclotetradecane-2,10-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,6S)-4-(dimethyl amino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4- [(2R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3 ,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19( 2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50 -26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-1 4H3/t19-,20+,21+,22+,23-,24-,25?,26-,27+,29?,30+,31-,32?,33-,35+,36?,37-,38-/m 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AGOYDEPGAOXOCK-ASZDMBBYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "747.47689126" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C38H69NO13" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "748.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C) OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H ]([C@@H]([C@H](C(=O)O1)C)O[C@H]2CC(C([C@H](O2)C)O)(C)OC)C)O[C@H]3C(C(C[C@@H](O 3)C)N(C)C)O)(C)OC)C)C)O)(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 183, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "747.47689126" } }, count { heavy-atom 52, atom-chiral 18, atom-chiral-def 14, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }